First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy

Li, Congyi; Yin, Junqi; Odbadrakh, Khorgolkhuu; Sales, Brian C.; Zinkle, Steven J.; Stocks, G. Malcolm; Wirth, Brian D.

doi:10.1063/1.5086172

Title: First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy

Journal Article · Thu Apr 18 00:00:00 EDT 2019 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5086172· OSTI ID:1528934

Li, Congyi ^[1]; Yin, Junqi ^[2]; Odbadrakh, Khorgolkhuu ^[2]; Sales, Brian C. ^[2]; Zinkle, Steven J. ^[3]; Stocks, G. Malcolm ^[2]; Wirth, Brian D. ^[3]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We report the results of ab initio calculations of a novel NiFeMnCr high entropy alloy (HEA) with potential applications as a high performance structural material. The bulk and defect property variations due to chemical disordering and magnetic frustration have been studied using both supercell and coherent potential approximation-based techniques. While magnetic frustration due to the presence of multiple 3d transition metals can severely affect the accuracy of vacancy formation energy in first-principles calculations, this effect should be suppressed at intermediate and high temperatures. An efficient approach to evaluate the chemical potential in HEA is constructed and implemented. Vacancy formation energies are computed based on the chemical potential. The statistical distribution of formation energies is weakly dependent upon the chemical identity of the vacancy. On the other hand, the calculated vacancy migration energies show that Fe is more likely to have a large migration barrier than Cr, Mn, or Ni. Finally, atomic-level stresses are computed. A qualitative model to explain the elemental segregation trend in HEA is built upon the atomic-level stress calculation results and provides a reasonable qualitative agreement with ion irradiation experimental data of a NiFeMnCr HEA.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle, Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; SC0006661; AC02-05CH11231

OSTI ID:: 1528934

Alternate ID(s):: OSTI ID: 1507603

Journal Information:: Journal of Applied Physics, Vol. 125, Issue 15; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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References (64)

Effects of compositional complexity on the ion-irradiation induced swelling and hardening in Ni-containing equiatomic alloys Jin, K.; Lu, C.; Wang, L. M. Scripta Materialia, Vol. 119 https://doi.org/10.1016/j.scriptamat.2016.03.030	journal	July 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Calculation of the lattice constant of solids with semilocal functionals Haas, Philipp; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 79, Issue 8 https://doi.org/10.1103/PhysRevB.79.085104	journal	February 2009
Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys Lu, Chenyang; Niu, Liangliang; Chen, Nanjun Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13564	journal	December 2016
Microstructural development in equiatomic multicomponent alloys Cantor, B.; Chang, I. T. H.; Knight, P. Materials Science and Engineering: A, Vol. 375-377 https://doi.org/10.1016/j.msea.2003.10.257	journal	July 2004
Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni System Fernández-Caballero, Antonio; Fedorov, Mark; Wróbel, Jan Entropy, Vol. 21, Issue 1 https://doi.org/10.3390/e21010068	journal	January 2019
Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles Klaver, T. P. C.; Hepburn, D. J.; Ackland, G. J. Physical Review B, Vol. 85, Issue 17 https://doi.org/10.1103/PhysRevB.85.174111	journal	May 2012
Suppression of vacancy cluster growth in concentrated solid solution alloys Zhao, Shijun; Velisa, Gihan; Xue, Haizhou Acta Materialia, Vol. 125 https://doi.org/10.1016/j.actamat.2016.11.050	journal	February 2017
Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys Tsai, K. -Y.; Tsai, M. -H.; Yeh, J. -W. Acta Materialia, Vol. 61, Issue 13 https://doi.org/10.1016/j.actamat.2013.04.058	journal	August 2013
Microstructures and mechanical properties of compositionally complex Co-free FeNiMnCr18 FCC solid solution alloy Wu, Z.; Bei, H. Materials Science and Engineering: A, Vol. 640 https://doi.org/10.1016/j.msea.2015.05.097	journal	July 2015
Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications Ebert, H.; Ködderitzsch, D.; Minár, J. Reports on Progress in Physics, Vol. 74, Issue 9 https://doi.org/10.1088/0034-4885/74/9/096501	journal	August 2011
Effect of solute misfit and temperature on irradiation-induced segregation in binary Ni alloys Rehn, L. E.; Okamoto, P. R.; Potter, D. I. Journal of Nuclear Materials, Vol. 74, Issue 2 https://doi.org/10.1016/0022-3115(78)90363-X	journal	June 1978
Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys Tucker, J. D.; Najafabadi, R.; Allen, T. R. Journal of Nuclear Materials, Vol. 405, Issue 3 https://doi.org/10.1016/j.jnucmat.2010.08.003	journal	October 2010
On the mechanism of radiation-induced segregation Watanabe, S.; Sakaguchi, N.; Kurome, K. Journal of Nuclear Materials, Vol. 240, Issue 3 https://doi.org/10.1016/S0022-3115(96)00710-6	journal	February 1997
The “disordered local moment” picture of itinerant magnetism at finite temperatures Staunton, J.; Gyorffy, B. L.; Pindor, A. J. Journal of Magnetism and Magnetic Materials, Vol. 45, Issue 1 https://doi.org/10.1016/0304-8853(84)90367-6	journal	November 1984
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Magnetic ground state of Cr in density-functional theory Hafner, R.; Spišák, D.; Lorenz, R. Physical Review B, Vol. 65, Issue 18 https://doi.org/10.1103/PhysRevB.65.184432	journal	May 2002
High-Entropy Alloys: A Critical Review Tsai, Ming-Hung; Yeh, Jien-Wei Materials Research Letters, Vol. 2, Issue 3 https://doi.org/10.1080/21663831.2014.912690	journal	April 2014
Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys Zhao, Shijun; Egami, Takeshi; Stocks, G. Malcolm Physical Review Materials, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevMaterials.2.013602	journal	January 2018
Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni _0.5 Co _0.5 , Ni _0.5 Fe _0.5 , Ni _0.8 Fe _0.2 and Ni _0.8 Cr _0.2 Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen Physical Chemistry Chemical Physics, Vol. 18, Issue 34 https://doi.org/10.1039/C6CP05161H	journal	January 2016
Some Topics in the Theory of Fluids Widom, B. The Journal of Chemical Physics, Vol. 39, Issue 11 https://doi.org/10.1063/1.1734110	journal	December 1963
Spin-driven ordering of Cr in the equiatomic high entropy alloy NiFeCrCo Niu, C.; Zaddach, A. J.; Oni, A. A. Applied Physics Letters, Vol. 106, Issue 16 https://doi.org/10.1063/1.4918996	journal	April 2015
Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature17981	journal	May 2016
Statistical physics of multicomponent alloys using KKR-CPA Khan, Suffian N.; Staunton, J. B.; Stocks, G. M. Physical Review B, Vol. 93, Issue 5 https://doi.org/10.1103/PhysRevB.93.054206	journal	February 2016
Stability and clusterization of hydrogen-vacancy complexes in $α - Fe :$ An ab initio study Tateyama, Yoshitaka; Ohno, Takahisa Physical Review B, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevB.67.174105	journal	May 2003
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
First-Principles Calculation of Stress Nielsen, O. H.; Martin, Richard M. Physical Review Letters, Vol. 50, Issue 9 https://doi.org/10.1103/PhysRevLett.50.697	journal	February 1983
Specific features of defect and mass transport in concentrated fcc alloys Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E. Acta Materialia, Vol. 115 https://doi.org/10.1016/j.actamat.2016.06.018	journal	August 2016
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys Granberg, F.; Nordlund, K.; Ullah, Mohammad W. Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/PhysRevLett.116.135504	journal	April 2016
Efficient stochastic generation of special quasirandom structures van de Walle, A.; Tiwary, P.; de Jong, M. Calphad, Vol. 42 https://doi.org/10.1016/j.calphad.2013.06.006	journal	September 2013
Irradiation Resistance in Al x CoCrFeNi High Entropy Alloys Xia, S. Q.; Yang, X.; Yang, T. F. JOM, Vol. 67, Issue 10 https://doi.org/10.1007/s11837-015-1568-4	journal	August 2015
Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys Zhao, Shijun; Weber, William J.; Zhang, Yanwen JOM, Vol. 69, Issue 11 https://doi.org/10.1007/s11837-017-2461-0	journal	July 2017
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevLett.56.2088	journal	May 1986
Accurate and efficient algorithm for Bader charge integration Yu, Min; Trinkle, Dallas R. The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553716	journal	February 2011
Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential-Approximation Equations: Cu-Ni Alloys Stocks, G. M.; Temmerman, W. M.; Gyorffy, B. L. Physical Review Letters, Vol. 41, Issue 5 https://doi.org/10.1103/PhysRevLett.41.339	journal	July 1978
Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys Was, Gary S.; Wharry, Janelle P.; Frisbie, Brian Journal of Nuclear Materials, Vol. 411, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.01.031	journal	April 2011
Point defect properties of ternary fcc Fe-Cr-Ni alloys Wróbel, J. S.; Nguyen-Manh, D.; Dudarev, S. L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 393 https://doi.org/10.1016/j.nimb.2016.10.024	journal	February 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Magnetic Structure of α-Mn Yamada, Takemi; Kunitomi, Nobuhiko; Nakai, Yutaka Journal of the Physical Society of Japan, Vol. 28, Issue 3 https://doi.org/10.1143/JPSJ.28.615	journal	March 1970
Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys Zhang, Yanwen; Jin, Ke; Xue, Haizhou Journal of Materials Research, Vol. 31, Issue 16 https://doi.org/10.1557/jmr.2016.269	journal	August 2016
Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys Troparevsky, M. Claudia; Morris, James R.; Kent, Paul R. C. Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011041	journal	March 2015
Energy density in density functional theory: Application to crystalline defects and surfaces Yu, Min; Trinkle, Dallas R.; Martin, Richard M. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115113	journal	March 2011
First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy Piochaud, J. B.; Klaver, T. P. C.; Adjanor, G. Physical Review B, Vol. 89, Issue 2 https://doi.org/10.1103/PhysRevB.89.024101	journal	January 2014
Radiation-induced segregation on defect clusters in single-phase concentrated solid-solution alloys Lu, Chenyang; Yang, Taini; Jin, Ke Acta Materialia, Vol. 127 https://doi.org/10.1016/j.actamat.2017.01.019	journal	April 2017
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes Yeh, J.-W.; Chen, S.-K.; Lin, S.-J. Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303 https://doi.org/10.1002/adem.200300567	journal	May 2004
A critical review of high entropy alloys and related concepts Miracle, D. B.; Senkov, O. N. Acta Materialia, Vol. 122 https://doi.org/10.1016/j.actamat.2016.08.081	journal	January 2017
Segregation and migration of species in the CrCoFeNi high entropy alloy Middleburgh, S. C.; King, D. M.; Lumpkin, G. R. Journal of Alloys and Compounds, Vol. 599 https://doi.org/10.1016/j.jallcom.2014.01.135	journal	June 2014
The ab initio calculation of defect energetics in aluminium Vita, A. De; Gillan, M. J. Journal of Physics: Condensed Matter, Vol. 3, Issue 33 https://doi.org/10.1088/0953-8984/3/33/002	journal	August 1991
Critical Assessment 14: High entropy alloys and their development as structural materials Miracle, D. B. Materials Science and Technology, Vol. 31, Issue 10 https://doi.org/10.1179/1743284714Y.0000000749	journal	January 2015
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9736	journal	October 2015
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias Acta Materialia, Vol. 99 https://doi.org/10.1016/j.actamat.2015.08.015	journal	October 2015
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project Malerba, L.; Ackland, G. J.; Becquart, C. S. Journal of Nuclear Materials, Vol. 406, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.05.016	journal	November 2010
Absence of long-range chemical ordering in equimolar FeCoCrNi Lucas, M. S.; Wilks, G. B.; Mauger, L. Applied Physics Letters, Vol. 100, Issue 25 https://doi.org/10.1063/1.4730327	journal	June 2012
Effect of lattice vibrations on magnetic phase transition in bcc iron Yin, Junqi; Eisenbach, Markus; Nicholson, Don M. Physical Review B, Vol. 86, Issue 21 https://doi.org/10.1103/PhysRevB.86.214423	journal	December 2012
Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance Chen, Weiliang; Ding, Xueyong; Feng, Yuchao Journal of Materials Science & Technology, Vol. 34, Issue 2 https://doi.org/10.1016/j.jmst.2017.11.005	journal	February 2018
Accelerated exploration of multi-principal element alloys with solid solution phases Senkov, O. N.; Miller, J. D.; Miracle, D. B. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7529	journal	March 2015
Order- N Multiple Scattering Approach to Electronic Structure Calculations Wang, Yang; Stocks, G. M.; Shelton, W. A. Physical Review Letters, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevLett.75.2867	journal	October 1995
On the mechanism of radiation-induced segregation in austenitic Fe–Cr–Ni alloys Allen, T. R.; Busby, J. T.; Was, G. S. Journal of Nuclear Materials, Vol. 255, Issue 1 https://doi.org/10.1016/S0022-3115(98)00010-5	journal	May 1998
Ab initio local stress and its application to Al (111) surfaces Shiihara, Yoshinori; Kohyama, Masanori; Ishibashi, Shoji Physical Review B, Vol. 81, Issue 7 https://doi.org/10.1103/PhysRevB.81.075441	journal	February 2010
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Ma, Duancheng; Grabowski, Blazej; Körmann, Fritz Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.050	journal	November 2015
Understanding the complex metallic element Mn. I. Crystalline and noncollinear magnetic structure of α-Mn Hobbs, D.; Hafner, J.; Spišák, D. Physical Review B, Vol. 68, Issue 1 https://doi.org/10.1103/PhysRevB.68.014407	journal	July 2003
Microstructural stability and mechanical behavior of FeNiMnCr high entropy alloy under ion irradiation Kumar, N. A. P. Kiran; Li, C.; Leonard, K. J. Acta Materialia, Vol. 113 https://doi.org/10.1016/j.actamat.2016.05.007	journal	July 2016
Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys Otto, F.; Yang, Y.; Bei, H. Acta Materialia, Vol. 61, Issue 7 https://doi.org/10.1016/j.actamat.2013.01.042	journal	April 2013
CRC Handbook of Chemistry and Physics Haynes, William M. CRC Press https://doi.org/10.1201/b17118	book	June 2014

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